| Record Information |
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| Version | 2.0 |
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| Creation Date | 2015-06-06 02:19:06 -0600 |
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| Update Date | 2015-08-05 16:22:05 -0600 |
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| Secondary Accession Numbers | |
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| Identification |
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| Name: | (E)-4-(Trimethylammonio)but-2-enoyl-CoA |
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| Description | An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-4-(trimethylammonio)but-2-enoic acid |
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| Structure | |
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| Synonyms: | - (e)-4-(trimethylammonio)But-2-enoyl-coenzyme A
- Crotonobetainyl-CoA
- Crotonobetainyl-coenzyme A
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| Chemical Formula: | C28H48N8O17P3S |
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| Weight: | Average: 893.71
Monoisotopic: 893.207097376 |
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| InChI Key: | WAUPBDVHJXXZGW-HXPULJKESA-O |
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| InChI: | InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/b7-6+/t17-,21-,22-,23+,27-/m1/s1 |
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| CAS number: | Not Available |
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| IUPAC Name: | [(2E)-4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-oxobut-2-en-1-yl]trimethylazanium |
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| Traditional IUPAC Name: | [(2E)-4-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-oxobut-2-en-1-yl]trimethylazanium |
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| SMILES: | [H]\C(C[N+](C)(C)C)=C(\[H])C(=O)SCCN=C(O)CCN=C(O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])[C@]1([H])OP(=O)(O)O |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acyl thioesters |
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| Direct Parent | 2-enoyl CoAs |
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| Alternative Parents | |
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| Substituents | - Coenzyme a or derivatives
- Purine ribonucleoside diphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside 3',5'-bisphosphate
- Ribonucleoside 3'-phosphate
- Pentose-5-phosphate
- Pentose phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- Organic pyrophosphate
- Pentose monosaccharide
- Monosaccharide phosphate
- 6-aminopurine
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Monoalkyl phosphate
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Fatty amide
- Imidolactam
- Phosphoric acid ester
- Alkyl phosphate
- Pyrimidine
- Tetrahydrofuran
- Quaternary ammonium salt
- Heteroaromatic compound
- Imidazole
- Azole
- Tetraalkylammonium salt
- Thiocarboxylic acid ester
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Carbothioic s-ester
- Amino acid or derivatives
- Carboxylic acid derivative
- Sulfenyl compound
- Organoheterocyclic compound
- Oxacycle
- Thiocarboxylic acid or derivatives
- Azacycle
- Organic nitrogen compound
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Primary amine
- Organic salt
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organic cation
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Physical Properties |
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| State: | Not Available |
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| Charge: | -1 |
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| Melting point: | Not Available |
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| Experimental Properties: | |
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| Predicted Properties | |
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| Biological Properties |
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| Cellular Locations: | Cytoplasm |
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| Reactions: | |
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| SMPDB Pathways: | Not Available |
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| KEGG Pathways: | Not Available |
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| EcoCyc Pathways: | Not Available |
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| Concentrations |
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| Not Available |
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| Spectra |
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| Spectra: | |
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| References |
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| References: | Not Available |
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| Synthesis Reference: | Not Available |
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| Material Safety Data Sheet (MSDS) | Not Available |
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| Links |
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| External Links: | | Resource | Link |
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| CHEBI ID | 61123 | | HMDB ID | Not Available | | Pubchem Compound ID | 49852337 | | Kegg ID | C20748 | | ChemSpider ID | Not Available | | Wikipedia ID | Not Available | | BioCyc ID | Not Available |
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